Food Chemistry-X
·
2026
·
IF 9.2
Hanxiu Deng,Shuteng Huang,Ruyue Zhang,Shengqian Sun,Xia Wei,Zijian Wang,Zhibin Wang,Jiayu Zhang
A traditional Botanical-Infused Chinese Fortified Wine-Guogong (BCFW) has a complex formula and diverse chemical composition. In this study, chemical profiling of BCFW was performed using UHPLC-Q-Exactive Orbitrap MS in both full-scan and complementary modes. A chemical database of BCFW was constructed from 30 botanical ingredients, with compounds identified through diagnostic ions and fragmentation patterns and further verified using literature sources. Headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS) was employed to profile volatile organic compounds (VOCs) in both BCFW and base wine, and chemometric analysis revealed batch-to-batch variations. A total of 658 compounds were identified, including 590 non-volatile and 68 volatile constituents. HS-GC-IMS fingerprints revealed generally consistent VOC profiles across batches, with notable differences observed in S1, S7, and S10. This comprehensive chemical characterization of BCFW provides a valuable reference for quality assessment and control.
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Food Analytical Methods
·
2026
·Vol. 19
·期 2
·78
·
IF 3
Zhang Xiaoyun,Xing Wenli,Zhang Wenwen,Bai Wanming,Ma Junyi,Zhang Ji,Kong Weibao
Volatile flavor compounds are key determinants of the sensory quality and consumer preference of olive oil, and their compositional profiles are significantly influenced by geographical origin. To elucidate the regional differences in volatile flavors, this study employed headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) combined with chemometrics to analyze oil samples from three major Chinese producing regions—Gansu, Yunnan, and Sichuan—as well as representative imported origins. A total of 56 volatile compounds were identified, including aldehydes, esters, alcohols, ketones, and terpenes. Fingerprint analysis revealed that terpenes were present at specifically high levels in some samples from Gansu, whereas alcohols and esters were more abundant in specific Sichuan samples and among the imported oils. Principal component analysis (PCA) showed limited overall separation among the regions, whereas partial least squares-discriminant analysis (PLS-DA) effectively discriminated samples from different geographical origins and identified 15 potential marker compounds with variable importance in projection (VIP) scores > 1. This study demonstrates that HS-GC-IMS coupled with chemometrics is an effective approach for screening volatile markers indicative of geographical origin, providing a potential research direction and data support for the traceability of olive oil.
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FOOD CHEMISTRY
·
2026
·
IF 9.8
Feifei Wang,LiFeng Liang,Haiqi Chen,Hao Yang,Shutong Liu,Zongcai Tu,Hui Wang
Durian is highly prized for its distinctive flavor, but cultivar-dependent price variations have driven economic adulteration. In this study, an integrated analytical platform combining GC–MS, GC-IMS, and chemometric modeling was employed to characterize volatile profiles across four durian cultivars (Monthong, Musang King, Sultan, and Medan). A total of 209 volatiles were detected, and cultivar-related flavor markers were identified: 11 for Monthong, 15 for Musang King, 9 for Sultan, and 5 for Medan. Key markers included 1-Octen-3-ol and alpha-lonone (Musang King), 3-Hydroxy-2-butanone (Monthong), 5-methyl-2-thiophenecarboxaldehyde (Sultan), and 2-decanone (Medan). Furthermore, the correlation between flavor compounds and potential biosynthetic precursors was analyzed. Ethyl 2-methylbutyrate exhibited strong associations with isoleucine (r 2 = 0.8) and (E, E)-2,4-heptadienal with linoleic acid (r 2 = 0.92), suggesting varietal aroma differences arise from distinct amino acid and fatty acid metabolism. Collectively, this study established an analytical framework for durian cultivar identification while providing preliminary mechanistic insights into flavor markers.
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FOOD CHEMISTRY
·
2021
·
IF 7.514
Wensheng Yao,Yingxuan Cai,Dengyong Liu,Yu Chen,Jianrong Li,Mingcheng Zhang,Na Chen,Hao Zhang
In order to help the poultry industry to generate higher quality products, the headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) technique was used to identify volatile substances formed during the processing of Dezhou braised chicken (DBC). A total of 37 volatile substances including aldehydes, alcohols, ketones, esters, terpenoids, furans and pyrazines were identified during DBC processing across seven sampling stages. The analyses identified 2-ethylhexanol as a key flavor chemical within the chicken carcasses, and found that ethyl acetate, 1-hexanol, 4-methyl-2-pentanone and 1-pentanol were mainly produced during the deep-frying stage of processing. Stewing with herbs and spices was found to be an important stage in the flavor impartation process. 2-Butanone, n -nonanal, heptanal and ethanol were positively related to processing stage 3, whereas processing stage 4 was characterized by ethyl propanoate, benzaldehyde, butyl acetate, 2-pentyl furan and 2-heptanone. The processing stages 5, 6 and 7 were not significantly different (P > 0.05) from each other.
研究领域:
食品科学
·
分析化学
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LWT-FOOD SCIENCE AND TECHNOLOGY
·
2026
·
IF 7.1
Xuemei Yang,Zihan Liu,Tingting Qi,Juanxia Yang,Jiawei Qi,Lei Xu,Cheng Liu
First dual-technique volatilomic analysis of pomegranate wine. • Triple-screening for key aroma compounds in pomegranate wine. • PLSR correlated volatiles with sensory attributes in pomegranate wine. • Data driven strategy bridging chemical analysis and industrial application. Key aroma-active compounds of pomegranate wine remain inadequately characterized. Herein, volatile profiles of twelve commercial pomegranate wines and one dry red wine were analyzed using complementary headspace solid-phase microextraction gas chromatography-mass spectrometry (HS-SPME-GC-MS) and headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS). 144 volatile compounds were identified and quantified. Through an integrated screening approach combining odor activity values (OAV >1), relative odor activity values (ROAV >1), and variable importance in projection (VIP >1), 21 key aroma-active compounds were determined. Esters such as ethyl hexanoate (OAV up to 11,122), ethyl octanoate (up to 23,920), and ethyl butanoate (up to 4626) dominated fruity and floral notes, while ( E )-2-hexenal and hexanal contributed green attributes. Blended pomegranate-grape wines exhibited enhanced ester profiles. Sample P3 (with ashberry) achieved the highest sensory score (87.91/100), which was attributed to high linalool (OAV = 3909) and ionone (OAV = 25,711). Partial least squares regression (PLSR) confirmed positive correlations between ethyl esters and fruity/floral notes. Based on these findings, a practical quality control strategy was proposed, including target OAV benchmarks and the recommended use of GC-IMS for rapid volatile screening. This study provides a flavor fingerprint and theoretical support for quality control and improvement of pomegranate wine.
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MOLECULES
·
2026
·Vol. 31
·期 13
·2315
·
IF 5.1
Lili Cui,Hongying Guo,Yuhe Ren,Rui Wang,Meiling Jin,Tianxing Zhao,Ze Zhang,Xuan Li,Hui Zhao
The volatile compounds (VOCs) evolution of wild ginseng (WG) across growth years is not a unidirectional process but a divergent remodeling of the chemical fingerprint. In this study, HS-GC-IMS combined with chemometrics was employed to characterize the dynamic changes in VOCs in WG at four growth stages (10, 15, 20, and 25 years). Samples were collected from three independent sites, with ≥5 roots pooled per site per age group to obtain population-representative composite samples. A total of 68 VOCs were tentatively identified and semi-quantified. Terpenes and pyrazines exhibited the most pronounced directional trends: terpenes such as camphene, (E,E)-α-farnesene, and β-ionone accumulated progressively (increases of 242%, 74.6%, and 93.4%, respectively), whereas pyrazines showed an overall decline through distinct trajectories—2,3,5-trimethylpyrazine declined monotonically (57.3%), 2-ethyl-6-methylpyrazine decreased moderately (27.7%), and 2,5-dimethylpyrazine exhibited a transient peak at 20 years before a sharp terminal decline (52.3%). In contrast, the majority of compounds (66%) displayed non-monotonic patterns, underscoring the complexity of this divergent evolution. Partial least squares-discriminant analysis (PLS-DA) effectively distinguished samples across growth years (R 2 Y = 0.997, Q 2 = 0.993), with a 200-times permutation test confirming no overfitting. 29 differential compounds (VIP > 1) were identified. The divergent accumulation patterns of terpenes and pyrazines, together with 29 VIP-identified differential compounds, provide chemical evidence that the VOCs fingerprint could serve as a supplementary tool for growth-year assessment. These findings provide chemical evidence that WG flavor quality evolves divergently over time, suggesting that VOCs fingerprint could serve as a supplementary tool for growth-year assessment, particularly for “high-quality but poor-shape” specimens that are undervalued by traditional morphology-based methods.
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MICROCHEMICAL JOURNAL
·
2025
·
IF 5.1
Wenhui Lu,Liangliang Zhang,Zixuan Nie,Xian Wu
Fire investigation plays a crucial role in determining the origin and cause of fire incidents, thereby influencing subsequent criminal liability assessments. The collection and analysis of trace evidence play a significant role in evidence confirmation, case reconstruction, and advancing forensic science for solving fire-related cases. On-site combustion residues present significant challenges due to their complex sources, minute quantities, and compromised integrity, complicating trace evidence retrieval in public security operations. Combustion-derived odor traces offer potential sources for volatile-based evidence analysis. This study utilized Headspace Gas Chromatography-Ion Mobility Spectrometry (HS-GC-IMS) to comprehensively profile volatile organic compounds (VOCs) in paper-based combustion residues. Tree-based machine learning algorithms were integrated to identify key VOC markers, enabling rapid source apportionment of multi-category and low-concentration volatiles. A total of 51 different types of volatiles were qualitatively identified, along with the visualization of topological distribution and fingerprint. The Categorical Boosting (CatBoost) model was identified as optimal, achieving high accuracy (96.67 %), precision (96.51 %), recall (97.22 %), F1-score (96.72 %), and an AUC value of 100 %. The SHapley Additive exPlanations (SHAP) framework was applied to interpret feature importance, enhancing model credibility and operational transparency. This study has demonstrated that integrating interpretable machine learning with HS-GC-IMS strategies can elucidate complex relationships between diverse on-site combustion residue sources and their characteristic VOC profiles. These findings are expected to provide a scientific foundation for fire case investigations, compensation claims, and liability assessments.
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Foods
·
2026
·Vol. 15
·期 17
·3031
·
IF 6
Hui Zhao,Rui Wang,Zhiwei Feng,Tianxing Zhao,Hongying Guo,Yuhe Ren,Youde Ma,Rongbing Bi,Meiling Jin,Lili Cui
Headspace–gas chromatography–ion mobility spectrometry (HS-GC-IMS) combined with chemometrics was employed to track volatile aroma compounds during the nine-steaming and nine-drying process. A total of 84 volatile signals (including monomers, dimers, and polymers) were tentatively identified, of which 73 volatile compounds were semi-quantified. Principal component analysis (PCA) revealed a mixed clustering pattern across cycles, indicating that unsupervised methods alone could not adequately resolve the volatile changes. A partial least squares discriminant analysis (PLS-DA) model supported clear chemical discrimination among the three hypothesized stages—early (cycles 1–3), middle (4–6), and late (7–9). Based on VIP > 1 and ANOVA (q< 0.05), 29 key differential compounds were screened and categorized into three dynamic groups (decreasing, transient, and accumulating), revealing three proposed transformation windows: green-grassy odor dissipation (cycles 1–3), roasted/malty aroma generation (cycles 4–6), and aroma stabilization via end-product accumulation (cycles 7–9). Relative odor activity value (ROAV) analysis revealed a decoupling between abundance and sensory impact: high-abundance Maillard products like maltol showed negligible ROAV (<0.0003), whereas esters and aldehydes dominated the ROAV profiles, suggesting their potential as important contributors to the fruity, sweet, and malty notes. The maltol/α-cedrol ratio (M/C) increased by an order of magnitude after the seventh steaming, and color parameters E*ab correlated negatively with ester accumulation. This study provides chemical insights and quantitative indicators for aroma quality control and process determination in black ginseng production.
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FOOD HYDROCOLLOIDS
·
2026
·
IF 13.8
Xin Jiang,Qianqian Liang,Zhengpeng Wei,Shiqiang Yin,Jinmei Wang,Yanjun Duan,Wenzheng Shi
The role of polysaccharides toward controlling the release of off-flavors in silver carp surimi gels and the textural characteristics was investigated. Results showed that the addition of sodium octenyl succinate starch (SSOS), acetylated distarch phosphate (ADSP), agar (AG), β-cyclodextrin (CD), gellan gum (GG), and konjac glucomannan (KGM) from 18 polysaccharides reduced the release of fishy smell, which was considered the most unpleasant and predominant odor in surimi gels. Based on the results of HS-GC-IMS and HS-SPME-GC-MS, gels AG, CD, and KGM showed more efficient adsorption capacity for volatile flavor compounds including hexanal, heptanal, nonanal, decanal, and 1-octen-3-ol. Among these, the hardness in gels AG, GG, and KGM increased, while deformation and gel strength decreased, resulting in a reduction in smoothness of the microstructure. The whiteness of the gels SSOS and CD were maintained, but the hardness of SSOS, ADSP, and CD decreased. Correlation studies indicated that the adsorption capacity of polysaccharides on volatile flavor compounds exhibited a negative correlation with hardness, chewiness, and water holding capacity, as well as a ∗ and b ∗ values. This comprehensive research provided new insights for selecting polysaccharides intended for flavor regulation in surimi products.
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ANALYTICAL AND BIOANALYTICAL CHEMISTRY
·
2021
·Vol. 413
·期 23
·5789-5798
·
IF 4.157
Zheng Chengyu,Zhou Qinan,Wang Zhenhe,Wang Jun
In recent years, the invasive cypress bark beetle ( Phloeosinus aubei ) has caused extensive damage to Platycladus orientalis plants in China, but its infestation is hard to monitor in the early stages. In this study, gas chromatography-mass spectrometry (GC-MS) was initially employed to investigate the volatile organic compound (VOC) emissions of P. aubei- infested P. orientalis saplings. The emissions of total sesquiterpenes were dominating (84−86% of total VOCs) and increased by 3.09-fold in P. aubei- damaged P. orientalis samples compared to undamaged samples, and the monoterpenes, aromatic compounds, and ketone emissions also had varying degrees of increase between 1.39-fold and 5.65-fold. Based on this variation, gas chromatography-ion mobility spectrometry (GC-IMS) was applied, as an untargeted analytical approach, to discriminate P. orientalis samples with different invasive severity. Two different features derived from GC-IMS data were adopted as the input information for classification and prediction models. Results showed that grid search support vector machine (GS-SVM) combined with multilinear principal component analysis (MPCA) based on spectral fingerprint achieved the best classification performances (> 88.98%), and partial least squares discriminant analysis (PLSR) method can accurately predict the pest numbers ( R 2 > 0.9423 and RMSE < 0.9827). In a word, the VOC profiling-based approach had the potential for evaluating P. aubei invasive severity and pest management.
研究领域:
植物学
·
昆虫学
·
分析化学
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Food Bioscience
·
2024
·
IF 4.8
Mingtao Ma,Ziqiang Chen,Bing Huang,Xingguang Chen,Hua Liu,Zhengcong Peng,Peilin Dong,Jian Lu,Dianhui Wu
The origin of malt is a crucial factor influencing malt flavor. In this study, the volatile compounds of barley malt from four different producing areas were comprehensively characterized by gas chromatography electronic nose (GC-E-Nose), gas chromatography-mass spectrometry (GC-MS), and gas chromatography ion mobility spectrometry (GC-IMS). GC-E-Nose analysis revealed significant differences in volatile flavor compounds among malt samples from different origins. GC-MS identified 71 volatile compounds, with aldehydes being the most abundant in all four samples. GC-IMS identified 50 volatile compounds, and obtained the most abundant aldehydes included butyraldehyde, 3-methyl-2-butyraldehyde. etc not detected by GC-MS. The combination of GC-MS data with odor activity value (OAV) analysis identified 24 flavor compounds as key aroma compounds (OAV ≥1). Partial least squares discriminant analysis (PLS-DA) model combined with one-way analysis of variance (ANOVA) was used to screen out seven volatile markers: 1-penten-3-ol, decanal, ethyl butyrate, ethyl acetate, ethyl isovalerate, isoamyl acetate, and dimethyl sulfide. The integration of these techniques provided a better characterization of flavor compounds and their differences in malt from different origins. The results provided theoretical guidance for the factory to improve malt flavor quality.
研究领域:
食品科学
·
分析化学
·
农学
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FOOD RESEARCH INTERNATIONAL
·
2026
·
IF 8.8
Xueping Zhang,Xinxin Yu,Rongsuo Hu,Jiyue Zhang,Wenjiang Dong
This study aimed to evaluate the effect of roasting temperature on the flavor characteristics of shelled macadamia kernels (SMKs) employing quantitative descriptive sensory analysis, color analysis, and two volatile compound profiling techniques, namely headspace-solid-phase microextraction gas chromatography–mass spectrometry (HS-SPME-GC–MS) and headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS). Sensory and color analyses showed that roasting at 140 °C yielded a desirable roasted macadamia product, exhibiting a rich balsam flavor, creamy aroma, and uniform, harmonious faint yellow color. HS-SPME-GC–MS and HS-GC-IMS identified 107 volatile organic compounds (VOCs). Aldehydes, pyrazines, and furans increased with increasing roasting temperature, and these compounds were key contributors to the nutty aroma. Lipid oxidation dominated flavor formation during low-temperature roasting, while Strecker degradation prevailed at high temperatures. Among the VOCs, 23 with relative odor activity values (ROAV) of ≥1 contributed significantly to the overall aroma of roasted SMK. Furthermore, HS-SPME-GC–MS and HS-GC-IMS identified 10 and 16 key VOCs, respectively, including 2-methylpyrazine, 2,5-dimethylpyrazine, 2-ethylpyrazine, nonanal, and propanal. Interestingly, ethanol content showed a significant negative correlation ( p < 0.05) with “bitter,” and “burnt”, as well as with a*, b*, and c, whereas most pyrazine compounds exhibited positive correlations with these sensory attributes ( p < 0.05). Altogether, the findings of this study present roasting as an effective approach for enhancing macadamia nut aroma and provide valuable insights for flavor control in nut products.
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